Information card for entry 7106531

Structure parameters

• Formula: C76 H48 Cl5 F20 N6
• Calculated formula: C76 H44 Cl5 F20 N6
• Title of publication: Conformational and spectroscopic properties of p-extended, bipyrrole-fused rubyrin and sapphyrin derivatives
• Authors of publication: Se-Young Kee; Jong Min Lim; Soo-Jin Kim; Jaeduk Yoo; Jung-Su Park; Tridib Sarma; Vincent M. Lynch; Pradeepta K. Panda; Jonathan L. Sessler; Dongho Kim; Chang-Hee Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6813
• a: 21.411 ± 0.002 Å
• b: 21.411 ± 0.002 Å
• c: 7.5217 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3448.2 ± 0.6 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No